Abstract: The NSF Workshop in Quantum Information and Computation for Chemistry
assembled experts from directly quantum-oriented fields such as algorithms,
chemistry, machine learning, optics, simulation, and metrology, as well as
experts in related fields such as condensed matter physics, biochemistry,
physical chemistry, inorganic and organic chemistry, and spectroscopy. The goal
of the workshop was to summarize recent progress in research at the interface
of quantum information science and chemistry as well as to discuss the
promising research challenges and opportunities in the field. Furthermore, the
workshop hoped to identify target areas where cross fertilization among these
fields would result in the largest payoff for developments in theory,
algorithms, and experimental techniques. The ideas can be broadly categorized
in two distinct areas of research that obviously have interactions and are not
separated cleanly. The first area is quantum information for chemistry, or how
quantum information tools, both experimental and theoretical can aid in our
understanding of a wide range of problems pertaining to chemistry. The second
area is chemistry for quantum information, which aims to discuss the several
aspects where research in the chemical sciences can aid progress in quantum
information science and technology. The results of the workshop are summarized
in this report.